(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide

C33H45N3O4S — CID 100519717

IUPAC(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H45N3O4S/c1-5-23(2)34-32(38)24(3)35(21-25-9-7-6-8-10-25)31(37)22-36(41(4,39)40)30-13-11-29(12-14-30)33-18-26-15-27(19-33)17-28(16-26)20-33/h6-14,23-24,26-28H,5,15-22H2,1-4H3,(H,34,38)/t23-,24+,26?,27?,28?,33?/m0/s1
InChIKeySJWJXAUCKKZXHI-CMLPIEJWSA-N
MW579.81 g/mol
LogP5.25
Rot. Bonds11

About (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100519717) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100519717
Molecular FormulaC33H45N3O4S
Molecular Weight579.81 g/mol
Exact Mass579.31
IUPAC Name(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H45N3O4S/c1-5-23(2)34-32(38)24(3)35(21-25-9-7-6-8-10-25)31(37)22-36(41(4,39)40)30-13-11-29(12-14-30)33-18-26-15-27(19-33)17-28(16-26)20-33/h6-14,23-24,26-28H,5,15-22H2,1-4H3,(H,34,38)/t23-,24+,26?,27?,28?,33?/m0/s1
InChIKeySJWJXAUCKKZXHI-CMLPIEJWSA-N
XLogP5.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132748953
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100571759
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 132634137
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234368
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106323
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125109855
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100579896
(2S)-2-[benzyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125071193
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519141
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide (CID 100519717) is (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is SJWJXAUCKKZXHI-CMLPIEJWSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-5-23(2)34-32(38)24(3)35(21-25-9-7-6-8-10-25)31(37)22-36(41(4,39)40)30-13-11-29(12-14-30)33-18-26-15-27(19-33)17-28(16-26)20-33/h6-14,23-24,26-28H,5,15-22H2,1-4H3,(H,34,38)/t23-,24+,26?,27?,28?,33?/m0/s1.
What are the key properties of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide?
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 579.81 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100519717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).